Detailed information for compound 1701901

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 389.304 | Formula: C20H22BrFN2
  • H donors: 0 H acceptors: 1 LogP: 6.98 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1cccc(c1)Cc1n2c(nc1C(C)(C)C)cc(c(c2C)Br)C
  • InChi: 1S/C20H22BrFN2/c1-12-9-17-23-19(20(3,4)5)16(24(17)13(2)18(12)21)11-14-7-6-8-15(22)10-14/h6-10H,11H2,1-5H3
  • InChiKey: WDGXFNSWCFJDGN-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens isocitrate dehydrogenase 1 (NADP+), soluble Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania donovani isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum hypothetical protein Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi Isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania mexicana isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Babesia bovis isocitrate dehydrogenase, NADP-dependent family protein Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium berghei isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium knowlesi isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania braziliensis isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans N terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Theileria parva isocitrate dehydrogenase (NADP+), putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania infantum isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans C terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum Isocitrate dehydrogenase-like protein, related Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.2399 0.3514
Schistosoma mansoni cpg binding protein 0.0032 0.4393 0.4331
Loa Loa (eye worm) hypothetical protein 0.006 0.8896 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0019 0.2404 0.5
Schistosoma mansoni cpg binding protein 0.0033 0.4678 0.4619
Loa Loa (eye worm) hypothetical protein 0.0019 0.2399 0.1835
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0019 0.2404 0.5
Brugia malayi hypothetical protein 0.004 0.5657 0.5939
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.2399 0.1835
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.2399 0.1855
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0939 0.0607
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0019 0.2404 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0525 1
Entamoeba histolytica hypothetical protein 0.004 0.5657 0.5
Entamoeba histolytica hypothetical protein 0.004 0.5657 0.5
Onchocerca volvulus 0.0032 0.4393 0.5
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0019 0.2404 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0525 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.0525 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0525 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.004 0.5657 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.006 0.8867 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.2404 0.3524
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.0634 0.0531
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0525 1
Schistosoma mansoni hypothetical protein 0.0019 0.2399 0.2315
Echinococcus granulosus cpg binding protein 0.0033 0.4678 0.8051
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0525 1
Schistosoma mansoni hypothetical protein 0.0041 0.5889 0.5844
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0019 0.2404 0.5
Schistosoma mansoni transcription factor LCR-F1 0.004 0.5657 0.5609
Loa Loa (eye worm) CXXC zinc finger family protein 0.0032 0.4393 0.4341
Schistosoma mansoni hypothetical protein 0.0019 0.2399 0.2315
Brugia malayi CXXC zinc finger family protein 0.0032 0.4393 0.4355
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.2399 0.3514
Loa Loa (eye worm) hypothetical protein 0.0041 0.5889 0.6221
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0525 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.2399 0.3514
Schistosoma mansoni hypothetical protein 0.0019 0.2399 0.2315
Entamoeba histolytica hypothetical protein 0.004 0.5657 0.5
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0939 0.0607
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.8896 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.004 0.5657 1
Echinococcus granulosus GPCR family 2 0.0019 0.2399 0.3514
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0525 1
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.2404 0.5
Entamoeba histolytica hypothetical protein 0.004 0.5657 0.5
Trichomonas vaginalis helicase, putative 0.0007 0.0525 1
Schistosoma mansoni cpg binding protein 0.0033 0.4678 0.4619
Loa Loa (eye worm) isocitrate dehydrogenase 0.0019 0.2404 0.1841
Echinococcus multilocularis isocitrate dehydrogenase 0.0019 0.2404 0.3524
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0525 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.2404 0.3524
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0019 0.2404 0.3524
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0019 0.2404 0.3524
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0525 1
Echinococcus multilocularis cpg binding protein 0.0033 0.4678 0.8051
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0019 0.2404 0.232
Brugia malayi Latrophilin receptor protein 2 0.0019 0.2399 0.1855
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.2404 0.3524
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.8896 1
Echinococcus multilocularis GPCR, family 2 0.0019 0.2399 0.3514
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0525 1
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.2404 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0525 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0525 1
Schistosoma mansoni hypothetical protein 0.0019 0.2399 0.2315
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.0525 1
Schistosoma mansoni hypothetical protein 0.004 0.5657 0.5609
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.8896 1
Brugia malayi isocitrate dehydrogenase 0.0019 0.2404 0.1861
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.2399 0.3514
Brugia malayi Isocitrate dehydrogenase 0.0019 0.2404 0.1861
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.5889 0.623
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.2404 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0525 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0525 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0525 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.3601 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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